[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea

C12H11N3O2 — CID 135606556

IUPAC[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
SMILESNC(=O)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C12H11N3O2/c13-12(17)15-14-7-10-9-4-2-1-3-8(9)5-6-11(10)16/h1-7,16H,(H3,13,15,17)/b14-7+
InChIKeyVWXAGXAZEDGCJS-VGOFMYFVSA-N
MW229.24 g/mol
LogP1.55
Rot. Bonds2

About [(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea

[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea (PubChem CID 135606556) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is [(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea.

Molecular Properties

Compound Name[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
PubChem CID135606556
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
SMILESNC(=O)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C12H11N3O2/c13-12(17)15-14-7-10-9-4-2-1-3-8(9)5-6-11(10)16/h1-7,16H,(H3,13,15,17)/b14-7+
InChIKeyVWXAGXAZEDGCJS-VGOFMYFVSA-N
XLogP1.55
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea?
The IUPAC name of [(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea (CID 135606556) is [(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea.
What is the SMILES notation for [(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea?
The canonical SMILES for [(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea is NC(=O)N/N=C/c1c(O)ccc2ccccc12.
What is the InChIKey of [(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea?
The InChIKey is VWXAGXAZEDGCJS-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H11N3O2/c13-12(17)15-14-7-10-9-4-2-1-3-8(9)5-6-11(10)16/h1-7,16H,(H3,13,15,17)/b14-7+.
What are the key properties of [(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea?
[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea has a molecular weight of 229.24 g/mol, XLogP of 1.55, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea is sourced from PubChem (CID 135606556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).